7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C17H22O2S — CID 146658485

IUPAC7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC/C=C/C=C/c1sc(/C=C/C(C)C)c2c1OCCO2
InChIInChI=1S/C17H22O2S/c1-4-5-6-7-8-14-16-17(19-12-11-18-16)15(20-14)10-9-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9+
InChIKeyUTKQLMYCHYOMIP-SUTYWZMXSA-N
MW290.43 g/mol
LogP5.17
Rot. Bonds5

About 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 146658485) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID146658485
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC/C=C/C=C/c1sc(/C=C/C(C)C)c2c1OCCO2
InChIInChI=1S/C17H22O2S/c1-4-5-6-7-8-14-16-17(19-12-11-18-16)15(20-14)10-9-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9+
InChIKeyUTKQLMYCHYOMIP-SUTYWZMXSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 146657140
5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-7-[(1E,3E,5E)-6-[5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]hexa-1,3,5-trienyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 122223037
(5E)-octa-3,5-diene
CID 173104147
7-[2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde
CID 146625397
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
octa-3,5-dien-2-ol
CID 543636
7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 142599018
N-ethyl-N-[[4-[(E)-2-[5-[(E)-2-(4-iodophenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]diazenyl]ethanamine
CID 11421746
2-[(1Z,3Z)-hexa-1,3-dienyl]phenol
CID 89362238
2-methyldodeca-3,6,9-triene
CID 141042273
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
CID 160891186
3-hexa-1,3-dienylbenzene-1,2-diol
CID 139623398

Frequently Asked Questions

What is the IUPAC name of 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 146658485) is 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC/C=C/C=C/c1sc(/C=C/C(C)C)c2c1OCCO2.
What is the InChIKey of 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is UTKQLMYCHYOMIP-SUTYWZMXSA-N. The full InChI is InChI=1S/C17H22O2S/c1-4-5-6-7-8-14-16-17(19-12-11-18-16)15(20-14)10-9-13(2)3/h5-10,13H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9+.
What are the key properties of 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 290.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E,3E)-hexa-1,3-dienyl]-5-[(E)-3-methylbut-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 146658485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).